(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate

C22H30O5 — CID 14286063

IUPAC(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC34OC3C3=C(C)C(=O)OC3CC24)C1(C)C
InChIInChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3
InChIKeyFEAJKDLCGUYWFP-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.55
Rot. Bonds1

About (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate

(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate (PubChem CID 14286063) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate.

Molecular Properties

Compound Name(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
PubChem CID14286063
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC34OC3C3=C(C)C(=O)OC3CC24)C1(C)C
InChIInChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3
InChIKeyFEAJKDLCGUYWFP-UHFFFAOYSA-N
XLogP3.55
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate with MolForge

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Related Compounds

[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
CID 162837242
(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
CID 10903129
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
CID 162822194
(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
CID 162926440
[(5aS,5bR,7aR,9S,11aR,11bS,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] acetate
CID 162985866
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863
(1,6a,7-trihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,4a,5,6,7,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918047
[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569
[(1R,4bR,5R,6aR,8R,10aR,10bR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848573
[(1S,4bS,5R,8S,10aR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 73348206
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233

Frequently Asked Questions

What is the IUPAC name of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate?
The IUPAC name of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate (CID 14286063) is (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate.
What is the SMILES notation for (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate?
The canonical SMILES for (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate is CC(=O)OC1CCC2(C)C(CCC34OC3C3=C(C)C(=O)OC3CC24)C1(C)C.
What is the InChIKey of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate?
The InChIKey is FEAJKDLCGUYWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3.
What are the key properties of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate?
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate has a molecular weight of 374.48 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate is sourced from PubChem (CID 14286063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).